Kevin Boyd 69b731650d Fix sulfonamide SMARTS in fragment descriptors. (#9019) ...

Addresses #9018

2025-12-22 07:23:33 +01:00

..

DTDs

Reformat Python code for 2023.03 release (#6294)

2023-04-28 06:53:56 +02:00

Fonts

Reformat Python code for 2023.03 release (#6294)

2023-04-28 06:53:56 +02:00

NCI

Unset executable flag

2019-10-10 20:18:43 +09:00

Pains

Reformat Python code for 2023.03 release (#6294)

2023-04-28 06:53:56 +02:00

SmartsLib

Reformat Python code for 2023.03 release (#6294)

2023-04-28 06:53:56 +02:00

struchk

- update AvalonTools to version 2.0.4a (#5796)

2022-12-01 16:48:09 +01:00

BaseFeatures.fdef

er, forgot to save the documentation first

2008-05-14 20:22:44 +00:00

Crippen.txt

Unset executable flag

2019-10-10 20:18:43 +09:00

FragmentDescriptors.csv

Fix sulfonamide SMARTS in fragment descriptors. (#9019)

2025-12-22 07:23:33 +01:00

Functional_Group_Hierarchy.txt

Fixes Amine.Tertiary.Aromatic definition (#3883)

2021-03-05 10:27:57 +01:00

FunctionalGroups.txt

Unset executable flag

2019-10-10 20:18:43 +09:00

rddata.sql

Unset executable flag

2019-10-10 20:18:43 +09:00

RDData.sqlt

Unset executable flag

2019-10-10 20:18:43 +09:00

RDTests.sqlt

remove deprecated packages from rdkit.ML (#7107)

2024-01-30 16:57:59 +01:00

Salts.txt

add salt remover and functional gropu hierarchy

2010-12-15 05:21:40 +00:00